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N-[4-(2-Methyl-2-propanyl)benzyl]-2-phenylethanamine
CC(C)(C)c1ccc(cc1)CNCCc2ccccc2
InChI=1S/C19H25N/c1-19(2,3)18-11-9-17(10-12-18)15-20-14-13-16-7-5-4-6-8-16/h4-12,20H,13-15H2,1-3H3
XQDAVGRHTLCTQA-UHFFFAOYSA-N
CSID:3753400, http://www.chemspider.com/Chemical-Structure.3753400.html (accessed 15:46, May 23, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.97 (Adapted Stein & Brown method) Melting Pt (deg C): 115.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.74E-006 (Modified Grain method) Subcooled liquid VP: 6.85E-005 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.517 log Kow used: 5.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0405 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.72E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.808E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.42 (KowWin est) Log Kaw used: -4.818 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.238 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7729 Biowin2 (Non-Linear Model) : 0.7260 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3677 (weeks-months) Biowin4 (Primary Survey Model) : 3.2881 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0307 Biowin6 (MITI Non-Linear Model): 0.0228 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3034 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00913 Pa (6.85E-005 mm Hg) Log Koa (Koawin est ): 10.238 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000328 Octanol/air (Koa) model: 0.00425 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0117 Mackay model : 0.0256 Octanol/air (Koa) model: 0.254 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.6784 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.356 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0187 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.854E+005 Log Koc: 5.455 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.474 (BCF = 2980) log Kow used: 5.42 (estimated) Volatilization from Water: Henry LC: 3.72E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2575 hours (107.3 days) Half-Life from Model Lake : 2.823E+004 hours (1176 days) Removal In Wastewater Treatment: Total removal: 87.19 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.45 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0674 2.71 1000 Water 7.87 900 1000 Soil 49 1.8e+003 1000 Sediment 43.1 8.1e+003 0 Persistence Time: 1.81e+003 hr
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